ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate

C18H22N2O4S2 — CID 2091377

IUPACethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C\c2cccs2)c(=O)n1CC(=O)NCC(C)C
InChIInChI=1S/C18H22N2O4S2/c1-4-24-17(22)9-16-20(11-15(21)19-10-12(2)3)18(23)14(26-16)8-13-6-5-7-25-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,21)/b14-8-,16-9-
InChIKeyRJGIUCHXIXYWRJ-JZFIWMFJSA-N
MW394.52 g/mol
LogP0.92
Rot. Bonds7

About ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2091377) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2091377
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Nameethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C\c2cccs2)c(=O)n1CC(=O)NCC(C)C
InChIInChI=1S/C18H22N2O4S2/c1-4-24-17(22)9-16-20(11-15(21)19-10-12(2)3)18(23)14(26-16)8-13-6-5-7-25-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,21)/b14-8-,16-9-
InChIKeyRJGIUCHXIXYWRJ-JZFIWMFJSA-N
XLogP0.92
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(5Z)-3-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 7042357
ethyl (2Z)-2-[(5E)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2476448
ethyl (2E)-2-[(5Z)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2530675
ethyl (2Z)-2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 2485219
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8716233
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2496338
methyl 4-[[3-(2-anilino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3610770
ethyl (2Z)-2-[(5Z)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2530567
2-[(2Z,5E)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylpropyl)acetamide
CID 8810937
ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 2530554
ethyl (2Z)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 8814841
ethyl (2Z)-2-[(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 29423597

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate (CID 2091377) is ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C\c2cccs2)c(=O)n1CC(=O)NCC(C)C.
What is the InChIKey of ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is RJGIUCHXIXYWRJ-JZFIWMFJSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-4-24-17(22)9-16-20(11-15(21)19-10-12(2)3)18(23)14(26-16)8-13-6-5-7-25-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,21)/b14-8-,16-9-.
What are the key properties of ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 394.52 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2091377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).